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Questions tagged [lattice-thermal-conductivity]

Questions about or related to lattice thermal conductivity.

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34 views

Structure moves in the MD simulation with LAMMPS

I am doing the classic molecular dynamic simulation with LAMMPS. The whole structure is the bilayer graphene sandwiched by Al2O3 on both side. I want to study how the thermal conductance changes with ...
1 vote
0 answers
20 views

Why does the heat conductance increase with the interlayer spacing

I am studying the heat conductance of the Al2O3/Bilayer Graphene/Al2O3 hetero-system. What I found is that when I increase the interlayer spacing between bilayer graphene and that between graphene and ...
2 votes
0 answers
46 views

Why was LAMMPS simulation aborted with bus error message

I used LAMMPS to do the thermal conductance calculation. This is my input file content. ...
3 votes
0 answers
40 views

Why does the streitz and eam/alloy potential setting fail?

I used the following input file with streitz and eam/alloy potential settings for the simulation with LAMMPS. ...
3 votes
0 answers
44 views

Structure breaks down in the MD simulation with LAMMPS

I used the following input file to simulate the thermal conductance of the Al2O3/Bilayer Graphene/Al2O3 structure along the z axis. ...
1 vote
0 answers
63 views

MPI_Abort error in LAMMPS simulation

I used LAMMPS to simulate the thermal conductance for Al2O3/bilayer graphene/Al2O3 system along the z axis. This is my input file. ...
0 votes
0 answers
38 views

Weird time-averaged temperature v.s. distance figure result

I am computing the thermal conductance for the structure 'Al2O3-bilayer graphene-Al2O3' along the z axis, with the following input file. ...
2 votes
1 answer
77 views

Problem with 'Thermo and fix ave not computed at compatible times' in LAMMPS

I followed the tutorial (https://github.com/lammps/lammps/blob/develop/examples/KAPPA/in.heat) to compute the thermal conductance of bilayer graphene sandwiched by Al2O3 on both sides along the z axis....
2 votes
0 answers
59 views

How to use interatomic potential in LAMMPS

This is my input file for the lammps simulation. ...
3 votes
0 answers
97 views

Lost atoms in a lammps simulation

I am simulating the thermal conductance along the z axis for bilayer graphene sandwiched by Al2O3 system. This is my input setting. ...
3 votes
1 answer
144 views

Potential for LAMMPS Simulation

The system I want to simulate is a benzene ring molecule sandwiched by Al2O3 nano-rod on both sides along the z axis. There is no chemical bonding between benzene ring and the Al2O3 compound. I want ...
2 votes
1 answer
82 views

Index of the Fix Command in LAMMPS

I am puzzled by the indices of the fix command in LAMMPS code. Taking the following command as an example. ...
3 votes
0 answers
46 views

How to set up the NEMD (Non-Equilibrium Molecular Dynamics) calculation in LAMMPS

Suppose a benzene ring is connected with copper nanorod on both side along the z axis and they compose the scattering region. On both sides of the scattering region along the z axis, the left and ...
1 vote
0 answers
18 views

Thermal Conductance along the lateral and longitudinal direction

Suppose the left and right leads are both copper rod and the central scattering region is one monolayer graphene sheet. There is no chemical bonding formed between Cu and C atoms. The copper and ...
3 votes
1 answer
50 views

The Dynamic Constant Matrix for the Green Function in the Thermal Conductance Calculation

When computing the thermal transmission coefficient, the green function needs to be computed first; for example, $G^{R}_{scattering\:region}=\left[\left(\omega+i0^{+}\right)^{2}I-D\right]^{-1}$, where ...
2 votes
0 answers
32 views

Dynamical Matrix for the Thermal Transmission Coefficient Calculation

The dynamical matrix for the thermal transmission coefficient calculation is written as follows: $$D_{I\alpha,J\beta}(\overrightarrow{q})=\frac{1}{\sqrt{M_{I}M_{J}}}\sum_{b}K_{I\alpha,J\beta}(a,b)e^{i\...
2 votes
0 answers
61 views

Difference of the Transmission Coefficient between Thermal and Charge Conductance by Nonequilibirum Green Function Method

The equation 57 in the reference [Jian-Sheng Wang, Jian Wang and J. T. Lu, Quantum thermal transport in nanostructures, Eur. Phys. J. B 62, 381 (2008)] explains the the transmission coefficient for ...
2 votes
0 answers
76 views

Thermal conductivity of cylindrical Si nanowire is lower than expected

I am trying to recreate the results from this paper. Specifically, the nanowire I am testing is cylindrical with a cross-sectional area of 24 nm2 and a length of 10 nm. I am expecting a thermal ...
6 votes
1 answer
547 views

How to do simulation when two atoms exist in the same coordinate position in the lattice?

I found that there is a type of substance in which two atoms exist in the same coordinate position in the lattice, for example, FeF3(H2O)3, here is its crystal ...
5 votes
0 answers
56 views

How to derive specific heat of a crystalline material from phonon density of states? [closed]

I have done a simulation of a crystalline material using DFT and have extracted its normal modes and its phonon density of states. Does anyone have an algorithm/code or a detailed resource that can ...
6 votes
1 answer
299 views

Lattice Thermal conductivity calculation error

I have been trying to calculate Lattice Thermal Conductivity on my system using QuantumEspresso. I used phonopy and phono3py. I was successful to run these codes on Si system for practice. Now when I ...